ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
44823 | Cc1ccc([S+]([O-])CCNC(=O)Cc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S+1][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc([S+]([O-])CC4)cc1.c15ccccc1.C3(=O)C5.N34 |
44824 | Cc1cccc(CC(=O)NCC[S+]([O-])c2ccc(Cl)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | C4C[S+]([O-])c1ccc(Cl)cc1.Cc1cccc5c1.C5C3=O.N34 |
44825 | Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC3)sc21 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][=N][Ring2][Ring1][Ring2] | Cn1nc6c2cc5sc21.N14CCOCC1.C6(F)(F)F.C45=O |
44826 | Cn1nc(C(F)(F)F)c2cc(C(=O)NC3CC3)sc21 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][=Ring1][O][Ring2][Ring1][C] | Cn1nc7c2cc6sc21.C7(F)(F)F.C46=O.C15CC1.N45 |
44827 | c1ccc(-c2cc(-c3cn4ccccc4n3)on2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15cn2ccccc2n1.c1ccc6cc1.c16cc5on1 |
44828 | O=C(c1[nH]c2ccccc2c1-c1ccccc1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14[nH]c2ccccc2c15.c15ccccc1.N13CCOCC1.O=C34 |
44829 | COC(=O)C1CC(O)CN1C(=O)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC(O)CN13.c15ccccc1.C26=O.C34=O.CO2.N45 |
44830 | Clc1cccc(-c2ccnc3nc(-n4cccc4)nn23)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.Clc1cccc6c1.n15cccc1 |
44831 | COc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccnc2nc6nn12.c15ccc7cc1.n16cccc1.CO5 |
44832 | Clc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.Clc1ccc6cc1.n15cccc1 |
44833 | c1ccn(-c2nc3nccc(-c4ccncc4)n3n2)c1 | [C][C][=C][N][Branch2][Ring1][Branch2][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C][C][=Ring2][Ring1][Ring2] | c15nc2nccc6n2n1.c16ccncc1.c1ccn5c1 |
44834 | c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.c1ccc6cc1.n15cccc1 |
44835 | Cc1ccc(-c2ccnc3nc(-n4cccc4)nn23)o1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | c16ccnc2nc5nn12.Cc1ccc6o1.n15cccc1 |
44836 | c1coc(-c2ccnc3nc(-n4cccc4)nn23)c1 | [C][=C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c16ccnc2nc5nn12.c1coc6c1.n15cccc1 |
44837 | c1ccc(-c2ccnc3nc(-n4cccc4)nn23)nc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.c1ccc6nc1.n15cccc1 |
44838 | CC(Oc1ccc(F)cc1)c1ccnc2nc(-n3cccc3)nn12 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2] | c16ccnc2nc7nn12.c15ccc(F)cc1.n17cccc1.CC46.O45 |
44849 | N#Cc1nccnc1Oc1ccc(Cl)cc1Cl | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | N#Cc1nccnc12.c13ccc(Cl)cc1Cl.O23 |
44850 | COc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccn2)n1 | [C][O][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | C4S(=O)(=O)c1ccccc1.c13cc4nc5n1.c15ccccn1.CO3 |
44854 | CNc1cc(CSc2ccccc2)nc(-c2ccncc2)n1 | [C][N][C][=C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c14cc5nc7n1.c16ccccc1.c17ccncc1.CN4.C35.S36 |
44855 | N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1 | [N][#C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N#Cc1cc(N)ccc12.c13ccc(Cl)cc1.S23 |
44856 | COc1ccc(CCn2cnc(=O)c(C#N)c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C][O][C] | n15cnc(=O)c(C#N)c1C.c13ccc6cc14.C6C5.CO3.O4C |
44859 | Cc1noc(C)c1C[S+]([O-])c1ccc(Br)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2[S+]([O-])c1ccc(Br)cc1.Cc1noc(C)c12 |
44860 | Cc1noc(C)c1CS(=O)(=O)c1ccc(Br)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2S(=O)(=O)c1ccc(Br)cc1.Cc1noc(C)c12 |
44861 | CC(=O)Nc1ccc(SCc2c(C)noc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C] | c15ccc7cc1.c16c(C)noc1C.CC3=O.N35.S47.C46 |
44862 | O=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc4s1.N13CCCCC1.c14ccno1 |
44863 | CC1(C)CN(c2ccc(OC(F)(F)F)cc2)C1=O | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring1][S][=O] | CC1(C)CN4C1=O.c14ccc3cc1.O3C(F)(F)F |
44864 | CC1(C)CN(c2cccc(N3CC(C)(C)C3=O)n2)C1=O | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=O][=N][Ring1][=N][C][Ring2][Ring1][C][=O] | CC1(C)CN4C1=O.c14cccc5n1.N15CC(C)(C)C1=O |
44866 | Cn1c(=O)c(-c2ccn[nH]2)nn(-c2ccc(F)cc2F)c1=O | [C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c4nn3c1=O.c13ccc(F)cc1F.c14ccn[nH]1 |
44867 | CC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c(=O)n(C)c1=O | [C][C][=Branch1][C][=O][C][=N][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | c13nn4c(=O)n(C)c1=O.c14cc(Cl)cc(Cl)c1.CC3=O |
44868 | Nc1nccc(-c2ccc(Sc3ccccc3)cc2)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring1] | Nc1nccc6n1.c16ccc4cc1.c15ccccc1.S45 |
44869 | FC(F)(F)c1nc2ccccc2nc1N1CCOCC1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14nc2ccccc2nc13.N13CCOCC1.FC4(F)F |
44870 | CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc5cc1Cl.C2(=O)CC4.CC3(C)C.C5(F)(F)F.N23 |
44871 | O=C(CCc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c13ncc4cc1Cl.N12CCOCC1.O=C2CC3.C4(F)(F)F |
44872 | O=c1[nH]cc(Cl)cc1-c1nc2ccccc2s1 | [O][=C][NH1][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c13nc2ccccc2s1.O=c1[nH]cc(Cl)cc13 |
44873 | O=c1[nH]cccc1-c1nc2ccc(Cl)cc2s1 | [O][=C][NH1][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c13nc2ccc(Cl)cc2s1.O=c1[nH]cccc13 |
44874 | Cc1nnc(-n2nccc2-c2ccc(Cl)cc2Cl)n1N | [C][C][=N][N][=C][Branch2][Ring1][Ring2][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][C][N] | c14ccc(Cl)cc1Cl.Cc1nnc3n1N.n13nccc14 |
44875 | COc1ccc(-c2ccnn2-c2nnc(C)n2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][N][Ring1][Branch1][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | c13ccc5cc1.c14nnc(C)n1N.c15ccnn14.CO3 |
44877 | C=CCC(F)(F)c1nnc2c(C(F)(F)F)cccn12 | [C][=C][C][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][N][Ring1][=N][Ring1][#Branch2] | c13nnc2c4cccn12.C=CCC3(F)F.C4(F)(F)F |
44878 | CCOC(=O)c1c(C)nn(-c2ncccc2C(F)(F)F)c1C | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][S][C] | c15c(C)nn7c1C.c17ncccc16.C6(F)(F)F.C35=O.CC4.O34 |
44879 | COC(=O)C(CC(C)C)N1Cc2ccccc2C1=O | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N14Cc2ccccc2C1=O.C3(=O)C4CC(C)C.CO3 |
44880 | COc1cc(Br)cc2cc(C(C)O)oc12 | [C][O][C][=C][C][Branch1][C][Br][=C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][O][C][Ring1][=N][=Ring1][Branch2] | c13cc(Br)cc2cc4oc12.C4(C)O.CO3 |
44881 | COC(=O)c1ccc(NC(C)=O)cc1OC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c18ccc6cc15.c17cccs1.C28=O.C4(C)=O.C37=O.CO2.N46.O35 |
44882 | COC(=O)c1ccc(NC(=O)c2cn(-c3cccc(C)n3)cn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c19cccc(C)n1.c17cn9cn1.C48=O.C57=O.CO4.N56 |
44883 | CC1(C)CC(=O)C2(C(=O)C1)C(c1ccc(Cl)cc1)C2(C#N)C#N | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][Ring1][C][#N][C][#N] | CC1(C)CC(=O)C2(C(=O)C1)C3C2(C#N)C#N.c13ccc(Cl)cc1 |
44884 | COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c15ccc(=O)n8n1.c16ccc7cc1.c18ccccc1.C47=O.CO6.O45 |
44885 | O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(=O)n6n1.c16ccccc1.c15cccs1.O=C35.O34 |
44886 | O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(=O)n6n1.c16ccccc1.c15ccccc1.O=C35.O34 |
44887 | C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O | [C][=C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=O] | n14nc5c3cc1=O.c15ccccc1.N13CCCCC1.C=CC4 |
44888 | Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=O] | Cn1nc4c3cc1=O.c14ccccc1.N13CCCCC1 |
44889 | CCOC(=O)Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=O] | n16nc7c5cc1=O.c17ccccc1.N15CCCCC1.C3(=O)C6.CC4.O34 |
44890 | COc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16c(C)nc2ccccn12.c14ccc7cc1.C5C6=O.CO4.S57 |
44891 | CC(C)(C)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n13c4nc2ccccc21.CC(C)(C)C(=O)C3.C4(F)(F)F |
44892 | COc1cnc(-c2cccc(C(F)(F)F)c2)nc1OC | [C][O][C][=C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][S][O][C] | c14cnc6nc13.c16cccc5c1.C5(F)(F)F.CO4.O3C |
44893 | O=C(c1csc(Cc2ccc(Cl)cc2)n1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc(Cl)cc1.c14csc5n1.N13CCOCC1.O=C34.C56 |
44894 | CCOC(=O)c1nc(-c2cccc(Cl)c2)no1 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N] | c16cccc(Cl)c1.c15nc6no1.C35=O.CC4.O34 |
44895 | CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C] | c17cccc6c1.c15nc7no1.C3(=O)C5.C6(F)(F)F.CC4.O34 |
44896 | COc1ccc(Cc2nc(C(=O)N3CCCCC3)cs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c17nc6cs1.N14CCCCC1.C46=O.CO5.C78 |
44897 | Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1 |
44898 | Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc7n14.c17cnn6c1N.c16ccccc1.c15ccccc1.C45 |
44899 | Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1CCc1ccccc1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][N][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc7n14.c17cnn6c1N.c16ccccc1.c15ccccc1.C4C5 |
44901 | Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccncc1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][N][Ring1][P][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nnc7n14.c17cnn6c1N.c16ccccc1.c15ccncc1.C45 |
44902 | Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1CC1CCCO1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][N][Ring1][P][C][C][C][C][C][O][Ring1][Branch1] | Cc1nnc7n14.c17cnn6c1N.c16ccccc1.C15CCCO1.C45 |
44903 | COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C16COc2ccccc2N14.c15cccc(Cl)c1.C3(=O)C6.C45=O.CO3 |
44904 | COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C16COc2ccccc2N14.c15ccc(Cl)cc1.C3(=O)C6.C45=O.CO3 |
44905 | Cc1nnc(-c2cnn(C)c2N)n1CCCn1ccnc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | Cc1nnc5n13.c15cnn(C)c1N.n14ccnc1.C3CC4 |
44906 | COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring2] | c13ccc5cc1.n14c6nnc1C.c16cnn(C)c1N.CO3.C45 |
44907 | Cc1nnc(-c2cnn(C)c2N)n1CCc1ccccc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14ccccc1.C3C4 |
44908 | Cc1nnc(-c2cnn(C)c2N)n1Cc1cccc(C(F)(F)F)c1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1nnc6n13.c16cnn(C)c1N.c14cccc5c1.C5(F)(F)F.C34 |
44909 | Cc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14cccc(Cl)c1.C34 |
44910 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccncc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14ccncc1.C34 |
44911 | Cc1ccc(S(=O)(=O)C(C)NC(=O)OCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)C6C)cc1.c17ccccc1.C34=O.N46.O35.C57 |
44912 | Cn1nc(-c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O | [C][N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1nc4c2ccccc2c1=O.c14ccc2c(c1)NC(=O)CO2 |
44913 | COC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c16ccc2c(c1)NC(=O)CO2.c14ccccc15.C34=O.C56=O.CO3 |
44914 | O=C(NC1CC(=O)c2cc3c(cc21)OCO3)c1cccs1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | N4C1CC(=O)c2cc3c(cc21)OCO3.c15cccs1.O=C45 |
44915 | O=C1CC(NC(=O)C2CC2)c2cc3c(cc21)OCO3 | [O][=C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][O][C][O][Ring1][#Branch1] | O=C1CC(N4)c2cc3c(cc21)OCO3.C45=O.C15CC1 |
44916 | O=C(NC1CC(=O)c2cc3c(cc21)OCO3)c1ccco1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | N4C1CC(=O)c2cc3c(cc21)OCO3.c15ccco1.O=C45 |
44917 | O=C1CC(NS(=O)(=O)c2cccs2)c2cc3c(cc21)OCO3 | [O][=C][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][C][O][C][O][Ring1][#Branch1] | O=C1CC(N4)c2cc3c(cc21)OCO3.S4(=O)(=O)c1cccs1 |
44918 | COc1cc2c(cc1OC)C1Cc3nc(N)ncc3C(=O)N1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][Ring2][Ring1][Ring2] | c14cc2c(cc15)C1Cc3nc(N)ncc3C(=O)N1CC2.CO4.O5C |
44919 | CCOC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C] | n17nc(C)cc16.c15csc7n1.C6(F)(F)F.C35=O.CC4.O34 |
44920 | Fc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16cnn2c5ccnc12.Fc1ccc6cc1.c15ccncc1 |
44921 | Clc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16cnn2c5ccnc12.Clc1ccc6cc1.c15ccncc1 |
44922 | O=C(c1ccc(-n2cccc2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc5cc1.N13CCOCC1.n15cccc1.O=C34 |
44923 | O=C(c1ccc(-n2cccc2)cc1)N1CCCCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc5cc1.N13CCCCC1.n15cccc1.O=C34 |
44924 | O=C(c1ccc(-n2cccc2)cc1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ccc6cc1.N13CCN4CC1.c14ccccc1.n16cccc1.O=C35 |
44925 | CC(=O)Nc1ccc(S(=O)(=O)N2CCOC23CCCCC3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.N15CCOC12CCCCC2.CC4=O.N46 |
44926 | O=C(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccco1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][S][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13cscc1S(=O)(=O)c1ccccc1.c14ccco1.O=C24.N23 |
44927 | COc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][=C][Ring1][O][C][C][=C][Ring2][Ring1][C][F] | c16nc2nc5nn2cc1C.c14ccc6cc1F.CO4.S5C |
44928 | COc1ccc(-c2nc3c(C#N)cnn3cc2C)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=C][Ring1][O][C][C][=C][Ring2][Ring1][C][F] | c15nc2c(C#N)cnn2cc1C.c14ccc5cc1F.CO4 |
44929 | COc1ccc(-c2nc3cc(C)nn3cc2C)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][=C][Ring1][P][F] | c15nc2cc(C)nn2cc1C.c14ccc5cc1F.CO4 |
44930 | O=C(Nc1cccc(-c2cn3cccnc3n2)c1)Nc1ccccc1F | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18cn2cccnc2n1.c16cccc8c1.c17ccccc1F.O=C45.N46.N57 |
44931 | c1ccc2nc(-c3ccc(-n4ccnc4)cc3)ccc2c1 | [C][=C][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2nc6ccc2c1.c16ccc5cc1.n15ccnc1 |
44932 | COC(=O)c1nnn(-c2ccsc2C(=O)OC)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][=C][C][=Branch1][C][=O][O][C] | c16nnn9c18.c19ccsc17.C36=O.C47=O.C58=O.CO3.O4C.O5C |
44933 | COC(=O)c1nc2cc3c(cc2c(C)c1C(=O)OC)OCO3 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][O][C][O][C][O][Ring1][=C] | c16nc2cc3c(cc2c(C)c17)OCO3.C46=O.C57=O.CO4.O5C |
44934 | Cc1nc2nnnn2c(C)c1Cc1ccc(Cl)cc1 | [C][C][=N][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc2nnnn2c(C)c13.c14ccc(Cl)cc1.C34 |
44935 | Cc1nn2cnnc2c(C)c1Cc1ccc(Cl)cc1 | [C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nn2cnnc2c(C)c13.c14ccc(Cl)cc1.C34 |
44936 | Cc1nc2ccc(NC(=O)c3cccs3)cc2o1 | [C][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][O][Ring1][P] | Cc1nc2ccc5cc2o1.c16cccs1.C46=O.N45 |
44937 | Fc1ccc(-n2nccc2-c2ccc(N3CCOCC3)cc2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Fc1ccc5cc1.c16ccc4cc1.n15nccc16.N14CCOCC1 |
44938 | O=c1ccn(CCc2c[nH]c3ccccc23)c2c1CCCC2 | [O][=C][C][=C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] | O=c1ccn4c2c1CCCC2.c15c[nH]c2ccccc12.C4C5 |
44939 | Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F | [N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | Nc1cccnc14.n14nc2cc13.C2(F)(F)F.C3(F)(F)F |
44940 | COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.N15CCOc2ccccc21.CO4 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.